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COMGENEX-ZINC06689363

 MMsINC code: MMs01184483
Type: Neutral
Formula: C24H26FN3O
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC=C
InChI:   InChI=1/C24H26FN3O/c1-5-11-28(24(29)20-8-6-7-9-22(20)25)16-23-26-10-12-27(23)15-21-18(3)13-17(2)14-19(21)4/h5-10,12-14H,1,11,15-16H2,2-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.49 g/mol  logS: -5.50384  SlogP: 5.35696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654522  Sterimol/B1: 3.663  Sterimol/B2: 4.31226  Sterimol/B3: 4.92156
  Sterimol/B4: 5.34467  Sterimol/L: 18.5167 
 
 Surface and Volume Properties
  Accessible surface: 659.686  Positive charged surface: 411.413  Negative charged surface: 248.273  Volume: 395
  Hydrophobic surface: 579.373  Hydrophilic surface: 80.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.